2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide

C31H24F2N4O3S — CID 134405278

About 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 134405278) has the molecular formula C31H24F2N4O3S and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 134405278
• Molecular Formula: C31H24F2N4O3S
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.15
• IUPAC Name: 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3cnc4ccn(-c5ccc(F)cc5)c4c3)cc12
• InChI: InChI=1S/C31H24F2N4O3S/c1-34-31(38)29-24-15-23(19-14-27-25(35-17-19)12-13-37(27)22-10-8-21(33)9-11-22)26(36(2)41(3)39)16-28(24)40-30(29)18-4-6-20(32)7-5-18/h4-17H,1-3H3,(H,34,38)
• InChIKey: QVFIDTPLQWWLFX-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide (CID 134405278) is 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3cnc4ccn(-c5ccc(F)cc5)c4c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is QVFIDTPLQWWLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O3S/c1-34-31(38)29-24-15-23(19-14-27-25(35-17-19)12-13-37(27)22-10-8-21(33)9-11-22)26(36(2)41(3)39)16-28(24)40-30(29)18-4-6-20(32)7-5-18/h4-17H,1-3H3,(H,34,38).

What are the key properties of 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134405278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).